GENERAL INFO

Title: 000252589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1190.02511523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7854 -1.5414 1.2041 2.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1723 -98.2858 -113.6860 -19.5448 1.3991 -1.6931

JOB |

Energies

Energy Value Units
SCF Done: -1190.02511302 Eh
Zero-point correction 0.259047 Eh
Thermal correction to Energy 0.276219 Eh
Thermal correction to Enthalpy 0.277164 Eh
Thermal correction to Gibbs Free Energy 0.210239 Eh
Sum of electronic and zero-point Energies -1189.766066 Eh
Sum of electronic and thermal Energies -1189.748894 Eh
Sum of electronic and thermal Enthalpies -1189.747949 Eh
Sum of electronic and thermal Free Energies -1189.814874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8250 -1.5287 1.1604 2.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7280 -95.1246 -114.0110 -16.8831 -0.0929 1.2250

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